(2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate

C27H35O2- — CID 23002519

IUPAC(2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate
SMILESCCCCCc1cc2c(cc1C#C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC2(C)C
InChIInChI=1S/C27H36O2/c1-7-8-9-13-21-18-23-24(27(5,6)16-15-26(23,3)4)19-22(21)14-11-10-12-20(2)17-25(28)29/h10,12,17-19H,7-9,13,15-16H2,1-6H3,(H,28,29)/p-1/b12-10+,20-17+
InChIKeyMWIHYGQTNBUROK-IYGGMARFSA-M
MW391.58 g/mol
LogP5.37
Rot. Bonds6

About (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate

(2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate (PubChem CID 23002519) has the molecular formula C27H35O2- and a molecular weight of 391.58 g/mol. Its IUPAC name is (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate.

Molecular Properties

Compound Name(2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate
PubChem CID23002519
Molecular FormulaC27H35O2-
Molecular Weight391.58 g/mol
Exact Mass391.26
IUPAC Name(2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate
SMILESCCCCCc1cc2c(cc1C#C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC2(C)C
InChIInChI=1S/C27H36O2/c1-7-8-9-13-21-18-23-24(27(5,6)16-15-26(23,3)4)19-22(21)14-11-10-12-20(2)17-25(28)29/h10,12,17-19H,7-9,13,15-16H2,1-6H3,(H,28,29)/p-1/b12-10+,20-17+
InChIKeyMWIHYGQTNBUROK-IYGGMARFSA-M
XLogP5.37
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbaldehyde
CID 23002510
6-(bromomethyl)-7-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 22456869
2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
CID 22903919
ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate
CID 21272778
2-[6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
CID 22903931
5-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoic acid
CID 67939917
6-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 23002530
tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)
CID 101243412
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 10320172
5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine
CID 54284645
ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate
CID 67903806

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate?
The IUPAC name of (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate (CID 23002519) is (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate.
What is the SMILES notation for (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate?
The canonical SMILES for (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate is CCCCCc1cc2c(cc1C#C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC2(C)C.
What is the InChIKey of (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate?
The InChIKey is MWIHYGQTNBUROK-IYGGMARFSA-M. The full InChI is InChI=1S/C27H36O2/c1-7-8-9-13-21-18-23-24(27(5,6)16-15-26(23,3)4)19-22(21)14-11-10-12-20(2)17-25(28)29/h10,12,17-19H,7-9,13,15-16H2,1-6H3,(H,28,29)/p-1/b12-10+,20-17+.
What are the key properties of (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate?
(2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate has a molecular weight of 391.58 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-7-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalen-2-yl)hepta-2,4-dien-6-ynoate is sourced from PubChem (CID 23002519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).